Cluster-disordered glue model and role of glue atoms in the icosahedral quasicrystalline structure

Abstract

Abstract We adopt first principles methods for Zn–Mg clusters (related to Al–Zn–Mg quasicrystals) to estimate the energy cost for disorder in the glue region by giving small displacements to only the glue atoms, while keeping the atoms in the icosahedral cages frozen at the ideal icosahedral positions. We compare these estimates of cluster calculations with the energy changes for a structural transition in solids, and find that the glue region disorder costs at least an order of magnitude less energy. These results support the proposition of the cluster-disordered glue model, that the glue region in a quasicrystal may be disordered.

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